基本情報
- 標準SMILES
CCCO[N+](=O)[O-]- InChIKey
JNTOKFNBDFMTIV-UHFFFAOYSA-N- 分子式
- C3H7NO3
- 平均分子量
- 105.09 g/mol
- 単同位体質量
- 105.04259308
概要
N-propyl nitrate appears as a white to straw-colored liquid with an ether-like odor. About the same density as water and insoluble in water. Flash point 70 °F. Vapors heavier than air. Used as a fuel. Shock sensitive. The shock sensitivity is removed by addition of 1-2% of propane, butane, chloroform, ethyl ether, or methyl ether.
名称と識別子
- 優先名称
- n-PROPYL NITRATE
- IUPAC
- propyl nitrate
- 現地名
- 1-ニトロオキシプロパン
- 英語名
- n-Propyl nitrate
- 分子式
- C3H7NO3
- 分子量
- 105.09
名称と別名
名称をさらに表示
データベース識別子
- CAS
627-13-4- PubChem CID
- 12307
- DTXSID
DTXSID2060834- ChEMBL
CHEMBL188554- UNII
- 983R6RCP6F
- EC Number
- 210-985-0
- Nikkaji
- J2.093A
物性
構造計算による物性
- XLogP
- 1.4
- 極性表面積
- 55.1 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 3
- 回転可能結合数
- 2
- 重原子数
- 7
- 形式電荷
- 0
- 複雑度
- 57.7
実験および物理化学的性質
Chemical Classes
Nitrogen Compounds -> Nitrates and Nitrites
Flammable agents - 3rd degree
Density
1.06 (USCG, 1999) - Denser than water; will sink
1.0538 @ 20 °C/4 °C
Relative density (water = 1): 1.05
1.054 @ 20°C
1.07
Solubility
Slight (NIOSH, 2024)
Soluble in alcohol and ether.
In water, 3,290 mg/L @ 25 °C
Solubility in water: poor
Slight
Flash Point
68 °F (USCG, 1999)
20 °C
Flash point: 20 °C ( closed cup)
20 °C c.c.
68 °F
Boiling Point
231 °F at 760 mmHg (USCG, 1999)
110 °C
110 °C
110.5 °C @760 [mm Hg]
231 °F
Melting Point
less than -150 °F (USCG, 1999)
-100 °C
-148 °F
Odor Threshold
Odor Threshold Low: 50.0 [ppm]
The odor of /propyl nitrate/ is "presumably detectable at concentration levels of 50 ppm and above."
物理化学的性質
- 融点
- -99.99 °C · -99.99°C
- 沸点
- 762 · bp762 110°; bp760 84.8°
- 比重(密度)
- 420 · d420 1.0538
- 蒸気圧
- 18 at · 18 at 20 °C (NIOSH, 1997)
- 屈折率
- 20 · nD20 1.3979
- 溶解性
- エーテル (Weast, 1986) およびメタノール、エタノール、プロパノール、ブタノールなどの多くのアルコールに可溶。
- 外見
- 透明~黄色の液体
- 比熱容量
- 1.17 J/ · Cp(gas): 1.17 J/(g·K), at 25℃
- Henry's Law Constant
- 9.09 at · 9.09 at 25 °C (Kames and Schurath, 1992)
- EPAの化学物質情報
- n-Propyl nitrate (627-13-4)
化学的性質
化学的特性n-Propyl nitrate is a colorless to pale yellow liquid. Ethereal odor.
安全と法規制
GHS分類
GHS Classification
Danger
H225: Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P261, P271, P280, P303+P361+P353, P304+P340, P317, P319, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Danger
H225: Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P264, P270, P280, P303+P361+P353, P304+P317, P308+P316, P321, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)
危険有害性情報
Regulatory Information
n-Propyl nitrate: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
Fire Hazards
Special Hazards of Combustion Products: Toxic gases and vapors, such as oxides of nitrogen and carbon monoxide, may be released in a fire. (USCG, 1999)
· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.
Highly flammable. Gives off irritating or toxic fumes (or gases) in a fire. Vapour/air mixtures are explosive. Risk of fire and explosion on contact with combustible substances. Explosive.
Health Hazards
Exposure can cause anoxia and cyanosis. Other effects are weakness, dizziness, and severe headaches. (USCG, 1999)
CAUTION: Petroleum crude oil (UN1267) may contain TOXIC hydrogen sulphide gas.
Hazards Summary
Induces methemoglobinemia in experimental animals at high concentrations; Methemoglobinemia is unlikely in workers because lower concentrations provoke nausea, headache and avoidance of irritating effects; [ACGIH] n-Propyl nitrate is in the ACGIH list of Industrial Chemicals for Which Methemoglobin Formation is the Principal Cause of Toxicity A skin, eye, and respiratory tract irritant; Can induce methemoglobinemia; [ICSC]
DOT ID and Guide
1865 128
1865 131
Reactivity Profile
Organonitrates, such as N-PROPYL NITRATE, range from slight to strong oxidizing agents. If mixed with reducing agents, including hydrides, sulfides and nitrides, they may begin a vigorous reaction that culminates in a detonation. Nitroalkanes are milder oxidizing agents, but still react violently with reducing agents at higher temperature and pressures. Nitroalkanes react with inorganic bases to form explosive salts. The presence of metal oxides increases the thermal sensitivity of nitroalkanes. Nitroalkanes with more than one nitro group are generally explosive. Contact with either strong oxidizers or with combustibles may cause fires and explosions.
安全と保護具
Fire Fighting
Excerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Use water spray, powder, alcohol-resistant foam, carbon dioxide. In case of fire: keep drums, etc., cool by spraying with water. Combat fire from a sheltered position.
First Aid Measures
Fresh air, rest. Artificial respiration may be needed. Refer for medical attention.
Rinse and then wash skin with water and soap.
First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.
Rinse mouth. Refer for medical attention .
Accidental Release Measures
· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.
· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.
First Aid
Excerpt from NIOSH Pocket Guide for n-Propyl nitrate:
General First Aid:
(General first aid procedures)
Exposure Control and Personal Protection
· Wear positive pressure self-contained breathing apparatus (SCBA).
Biological Exposure Indices (BEI) [ACGIH] - Methemoglobin in blood = 1.5% of hemoglobin during or at end of shift. [ACGIH]
Disposal Methods
SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.
Spillage Disposal
Remove all ignition sources. Personal protection: self-contained breathing apparatus. Ventilation. Collect leaking and spilled liquid in sealable containers as far as possible. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations. Do NOT wash away into sewer.
毒性情報
Environmental Fate
TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 40(SRC), determined from a measured water solubility of 3,290 mg/L(2) and a regression-derived equation(3), indicates that n-propyl nitrate is expected to have very high mobility in soil(SRC). Volatilization of n-propyl nitrate from moist soil surfaces is expected to be an important fate process(SRC) given a Henry's Law constant of 1.27X10-3 atm-cu m/mole(2). The potential for volatilization of n-propyl nitrate from dry soil surfaces may exist based upon a vapor pressure of 23.5 mm Hg(4). No data were located regarding the biodegradation of n-propyl nitrate(SRC); however, biodegradation data for nitroglycerin suggest that alkyl nitrates may undergo biodegradation under acclimated conditions(5,6).
AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 40(SRC), determined from a water solubility of 3,290 mg/L(2) and a regression-derived equation(3), indicates that n-propyl nitrate is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon a Henry's Law constant of 1.27X10-3 atm-cu m/mole(2). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 2 hours and 4 days, respectively(SRC). Although n-propyl nitrate is not expected to undergo hydrolysis readily, it may photolyze under conditions of sunlit surface water based on photolysis half-lives ranging from approximately 8 to 40 days(4). According to a classification scheme(5), an estimated BCF of 5(SRC), from the measured water solubility(2) and a regression-derived equation(3), suggests the potential for bioconcentration in aquatic organisms is low(SRC). No data were located regarding the biodegradation of n-propyl nitrate(SRC); however, biodegradation data for nitroglycerin suggest that alkyl nitrates may biodegrade in water under acclimated conditions(6,7).
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), n-propyl nitrate, which has a vapor pressure of 23.5 mm Hg at 25 °C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase n-propyl nitrate is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 22 days(SRC), calculated from its rate constant of 7.3X10-13 cu cm/molecule-sec at 25 °C(3). Based upon its UV cross section, the direct photolysis half-life of n-propyl nitrate has been estimated to range from about 8 to 40 days depending upon the angle and intensity of the sun(4).
Exposure Routes
The substance can be absorbed into the body by inhalation of its vapour and by ingestion.
inhalation, ingestion, skin and/or eye contact
Signs and Symptoms
Blue lips, fingernails and skin. Dizziness. Headache. Nausea. Confusion. Convulsions. Unconsciousness.
Redness.
Redness. Pain.
Abdominal pain. Further see Inhalation.
In Animals: irritation eyes, skin; methemoglobinemia, anoxia, cyanosis; dyspnea (breathing difficulty), lassitude (weakness, exhaustion), dizziness, headache
Soil Adsorption/Mobility
The Koc for n-propyl nitrate can be estimated to be 40(SRC)using a measured water solubility of 3,290 mg/L(1) and a regression-derived equation(2) According to a classification scheme(3), this estimated Koc value suggests that n-propyl nitrate is expected to have very high mobility in soil(SRC).
Atmospheric Concentrations
RURAL/REMOTE: n-Propyl nitrate was measured at a rural site in Ontario, Canada at an average concn of about 5 parts per trillion in 1990(1). n-Propyl nitrate was identified, not quantified, in the atmosphere over the western Pacific Ocean (43 deg N, 150 deg E and 4 deg N 113 deg E) in 1994(2). n-Propyl nitrate was measured at two rural sites in Germany at concns ranging from 1 to 20 parts per trillion in 1988(3). n-Propyl nitrate was detected in the atmosphere of the Islands of Hawaii at concns of 0.30 to 0.55 parts per trillion(4).
Artificial Pollution Sources
n-Propyl nitrate's former production and use as a rocket fuel(1) resulted in its direct release to the environment(SRC). Alkyl nitrates, including n-propyl nitrate, are commonly formed in the atmosphere through the reaction of the alkyl peroxy radical (generated by the reaction of alkanes with hydroxyl radicals) and nitric oxide(2).
Environmental Biodegradation
No data were located regarding the biodegradation of n-propyl nitrate or other low molecular weight alkyl nitrates(SRC). Nitroglycerin (1,2,3-propanetriol, trinitrate) was completely biodegraded in 13 days using river water and river water/sediment microcosms obtained from a river near a munitions facility in Virginia(1). Nitroglycerin was also biodegraded about 53% in five days using an activated sludge inoculum in a shake flask test that was run at 30 °C(2). These results suggest that alkyl nitrates may undergo biodegradation under acclimated conditions(SRC).
Environmental Bioconcentration
An estimated BCF of 5 was calculated for n-propyl nitrate(SRC), using a measured water solubility of 3,290 mg/L(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is low(SRC).
Volatilization from Water/Soil
The Henry's Law constant for n-propyl nitrate is 1.27X10-3 atm-cu m/mole(1). This Henry's Law constant indicates that n-propyl nitrate is expected to volatilize rapidly from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 2 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 4 days(SRC). n-Propyl nitrate's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of n-propyl nitrate from dry soil surfaces may exist based upon a vapor pressure of 23.5 mm Hg(3).
安全データ
- OEB
- A
- OEL
- TWA: 25 ppm (105 mg/m3), STEL: 40 ppm (170 mg/m3)
- IDLA
- 500 ppm
- tsca
- TSCA listed
- ridadr
- UN 1865
- hazard_class
- 3
- packing_group
- II
- 有毒物質データの
- 627-13-4(Hazardous Substances Data)
化学と産業
薬理情報
用途と製造
Uses
Used to promote fuel ignition and to synthesize organic chemicals; [ACGIH]
Has been tested as a fuel ignition promoter and as a liquid rocket monopropellant but is no longer used for these purposes.
...As organic intermediate.
応用分野
用途液体ロケット推進薬
使用Fuel ignition promoter, in rocket fuel formulations, as organic intermediate.
一般的な説明A white to straw-colored liquid with an ether-like odor. About the same density as water and insoluble in water. Flash point 70°F. Vapors heavier than air. Used as a fuel. Shock sensitive. The shock sensitivity is removed by addition of 1-2% of propane, butane, chloroform, ethyl ether, or methyl ether.
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